DB00497_p0 (528) |
Formula | C18H21NO4 |
MW | 315.37 |
InChIKey | BRUQQQPBMZOVGD-UHFFFAOYNA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 44 |
Number_Heavy_Atoms | 23 |
Number_Rings | 5 |
Number_Bonds | 48 |
Rotat_Bonds | 2 |
Unbranched_Chain | 2 |
Chiral_Centers | 4 |
ONatoms | 5 |
HB_Donor | 1 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 1 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 1 |
Lipinski_HB_Acceptors | 5 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.29 |
logP | 0.9861 |
PSA | 59 |
MR | 87.4518 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -118.40459 |
PM7_Total_Energy_ev | -3860.93706 |
PM7_Electronic_Energy_ev | -32056.49948 |
PM7_Dipole_Debye | 6.20027 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.525 |
PM7_LUMO_Energy_ev | -0.005 |
PM7_COSMO_Area_square_ang | 294.79 |
PM7_COSMO_Volue_cubic_ang | 359.93 |
PM7_Electron_Affinity_ev | 0.005 |
PM7_Ionization_Energy_ev | 8.525 |
PM7_Energy_Gap_ev | 8.52 |
PM7_Global_Hardness_ev | 4.26 |
PM7_Global_Softness_ev | 0.2347417840375587 |
PM7_Chemical_Potential_ev | -4.265 |
PM7_Electronigativity_ev | 4.265 |
PM7_Back_Donation_Energy_ev | -1.065 |
PM7_Electrophilicity_ev | 2.1350029342723005 |
OPENEYE_Name | (3~{S},4~{R},4~{a}~{S},7~{a}~{R},12~{b}~{S})-4~{a}-hydroxy-9-methoxy-3-methyl-2,4,5,6,7~{a},13-hexahydro-1~{H}-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one |
SMILES | c1cc(c2c3c1CC4C5(C3(CCN4C)C(O2)C(=O)CC5)O)OC |
Canonical_SMILES | COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C |
InChI | 1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3 |
InChI_3D | 1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,17+,18-/m1/s1 |
AuxInfo | 1/0/N:17,18,1,2,9,10,11,12,8,3,7,6,14,4,5,13,15,16,19,20,22,23,21/rA:44cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;;s3;s7;s9;;s11;s7;s8;s4s11s13;s10s14s15;;;s12s14s17;d7;s5s13;s16;s6s18;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s22;/rC:.8648,-.5226,0;;.8474,-1.5281,0;-.0369,-2.0184,0;-.9039,-1.5034,0;-.8842,-.4903,0;-.9106,-4.5359,0;1.7083,-2.0368,0;-.0423,-5.0338,0;.826,-4.5359,0;-.0518,-4.0277,0;1.686,-4.0481,0;-.9106,-3.5298,0;1.6954,-3.042,0;-.0423,-3.0217,0;.8239,-3.5335,0;3.5607,-3.5661,0;-2.616,-.4585,0;2.5608,-3.5551,0;-1.7759,-5.0372,0;-1.7134,-2.5237,0;.834,-2.5336,0;-1.7409,.0255,0;1.3024,-.2807,0;.0093,.4999,0;1.8845,-1.5689,0;2.1996,-2.1295,0;.2787,-5.4171,0;-.3633,-5.4171,0;1.3184,-4.4489,0;.9964,-5.006,0;-.0573,-4.5277,0;-.5518,-4.0226,0;2.0655,-4.3736,0;1.5097,-4.516,0;-1.3825,-3.695,0;2.1314,-2.7973,0;3.5662,-3.0661,0;3.5552,-4.0661,0;4.0607,-3.5716,0;-2.374,-.896,0;-2.858,-.021,0;-3.0535,-.7005,0;.4035,-2.2792,0; |
Duplicates | DB00497_p0 |
mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p0.mol2 |
pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p0.pdbqt |
sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00497_p0.sdf |